tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C14H21ClN2O2S — CID 57423790

IUPACtert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(CCl)cs2)CC1
InChIInChI=1S/C14H21ClN2O2S/c1-14(2,3)19-13(18)17-6-4-10(5-7-17)12-16-11(8-15)9-20-12/h9-10H,4-8H2,1-3H3
InChIKeyOISDRMFIITXOTB-UHFFFAOYSA-N
MW316.85 g/mol
LogP4.00
Rot. Bonds2

About tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 57423790) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID57423790
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Nametert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(CCl)cs2)CC1
InChIInChI=1S/C14H21ClN2O2S/c1-14(2,3)19-13(18)17-6-4-10(5-7-17)12-16-11(8-15)9-20-12/h9-10H,4-8H2,1-3H3
InChIKeyOISDRMFIITXOTB-UHFFFAOYSA-N
XLogP4.00
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 57423790) is tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(CCl)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is OISDRMFIITXOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-14(2,3)19-13(18)17-6-4-10(5-7-17)12-16-11(8-15)9-20-12/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 316.85 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 57423790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).